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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3Bi2(PO4)6 by Materials Project

Ti3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.85 Å) and three longer (2.23 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.78 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.62 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi6(PO8)2 by Materials Project

Bi6TiP2O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗